Chembl1089635

Structural Information

Molecular Formula

C₁₉₇H₂₄₂N₃₂O₇₀

SMILES

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CCCCNC(=O)CCC(=O)OCC(=O)[C@]7(C[C@@H](C8=C(C7)C(=C9C(=C8O)C(=O)C1=C(C9=O)C=CC=C1OC)O)O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)N)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)O)NC(=O)CCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C1C(=C2O)C(=O)C2=C(C1=O)C=CC=C2OC)O)O[C@H]1C[C@@H]([C@@H]([C@@H](O1)C)O)N)O)O)N)O

InChI

InChI=1S/C197H242N32O70/c1-88(231)160(228-136(242)55-60-144(252)293-87-131(237)197(287)77-105-153(128(80-197)299-147-72-108(200)164(255)92(5)296-147)176(267)159-156(170(105)261)167(258)102-35-24-42-125(290-8)150(102)173(159)264)190(281)226-118(67-95-31-16-11-17-32-95)186(277)222-117(66-94-29-14-10-15-30-94)185(276)221-115(68-96-43-47-98(233)48-44-96)178(269)212-81-137(243)211-82-138(244)215-122(84-230)189(280)216-109(38-25-63-209-193(203)204)177(268)213-83-139(245)214-110(36-18-20-61-207-134(240)53-58-142(250)291-85-129(235)195(285)75-103-151(126(78-195)297-145-70-106(198)162(253)90(3)294-145)174(265)157-154(168(103)259)165(256)100-33-22-40-123(288-6)148(100)171(157)262)179(270)217-112(39-26-64-210-194(205)206)180(271)224-119(73-132(201)238)188(279)225-120(74-133(202)239)187(278)223-116(65-93-27-12-9-13-28-93)184(275)218-111(183(274)229-161(89(2)232)191(282)220-114(52-57-141(248)249)181(272)219-113(51-56-140(246)247)182(273)227-121(192(283)284)69-97-45-49-99(234)50-46-97)37-19-21-62-208-135(241)54-59-143(251)292-86-130(236)196(286)76-104-152(127(79-196)298-146-71-107(199)163(254)91(4)295-146)175(266)158-155(169(104)260)166(257)101-34-23-41-124(289-7)149(101)172(158)263/h9-17,22-24,27-35,40-50,88-92,106-122,126-128,145-147,160-164,230-234,253-255,259-261,265-267,285-287H,18-21,25-26,36-39,51-87,198-200H2,1-8H3,(H2,201,238)(H2,202,239)(H,207,240)(H,208,241)(H,211,243)(H,212,269)(H,213,268)(H,214,245)(H,215,244)(H,216,280)(H,217,270)(H,218,275)(H,219,272)(H,220,282)(H,221,276)(H,222,277)(H,223,278)(H,224,271)(H,225,279)(H,226,281)(H,227,273)(H,228,242)(H,229,274)(H,246,247)(H,248,249)(H,283,284)(H4,203,204,209)(H4,205,206,210)/t88?,89-,90+,91+,92+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,126+,127+,128+,145+,146+,147+,160+,161+,162-,163-,164-,195+,196+,197+/m1/s1

InChIKey

NNYUKHCUMZKJBM-DGMYVURFSA-N

Compound name

(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-[[4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-6-[[4-[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid

Related CIDs

• CID 46884920